Spin-density study of the silicon divacancy

被引：38

作者：

Pesola, M ^{[1
]}

von Boehm, J

Poykko, S

Nieminen, RM

机构：

[1] Helsinki Univ Technol, Phys Lab, FIN-02150 Espoo, Finland

[2] Helsinki Univ Technol, Lab Theoret & Appl Mech, FIN-02150 Espoo, Finland

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.58.1106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The possible charge states of the silicon divacancy V-2 are studied using the local spin-density pseudopotential method. The ionic coordinates are relaxed without any symmetry constraints. We obtain the formation and binding energies as well as the ionization levels from total-energy calculations and use them to discuss several experiments. We find using the 216-atom-site supercell that V-2(0) and V-2(-) have a ''mixed'' structure that includes both pairing and resonant-bond characters, V-2(0) being more of the pairing type and V-2(-) more of the resonant-bond type. [S0163-1829(98)05327-2].

引用

页码：1106 / 1109

页数：4